GENERAL INFO

Title: 000210016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.779522800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5921 0.3649 0.6495 0.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9752 -122.5175 -130.0513 1.5843 4.7324 -2.4955

JOB |

Energies

Energy Value Units
SCF Done: -868.779552260 Eh
Zero-point correction 0.404081 Eh
Thermal correction to Energy 0.423220 Eh
Thermal correction to Enthalpy 0.424164 Eh
Thermal correction to Gibbs Free Energy 0.355865 Eh
Sum of electronic and zero-point Energies -868.375471 Eh
Sum of electronic and thermal Energies -868.356332 Eh
Sum of electronic and thermal Enthalpies -868.355388 Eh
Sum of electronic and thermal Free Energies -868.423687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6556 -0.3004 -0.6204 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3708 -122.8633 -130.5340 -2.1227 -4.3917 -2.9992

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